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dc.contributor.authorZhu, Jiajie
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T12:17:09Z
dc.date.available2015-08-03T12:17:09Z
dc.date.issued2014-10-27
dc.identifier.citationZhu, J., & Schwingenschlögl, U. (2014). Band Gap Opening in Silicene on MgBr2(0001) Induced by Li and Na. ACS Applied Materials & Interfaces, 6(21), 19242–19246. doi:10.1021/am5052697
dc.identifier.issn19448244
dc.identifier.pmid25347363
dc.identifier.doi10.1021/am5052697
dc.identifier.urihttp://hdl.handle.net/10754/563856
dc.description.abstractSilicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
dc.publisherAmerican Chemical Society (ACS)
dc.subjectband gap
dc.subjectdoping
dc.subjectintercalation
dc.subjectMgBr2
dc.subjectsilicene
dc.titleBand gap opening in silicene on MgBr2(0001) induced by Li and Na
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Applied Materials & Interfaces
kaust.personZhu, Jiajie
kaust.personSchwingenschlögl, Udo
dc.date.published-online2014-10-27
dc.date.published-print2014-11-12


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